Nick Papior

I have made a PR against your branch, please have a look there, I am quite honest, so don't be discouraged. Perhaps you may use a co-worker and ask them...

I never did test it thoroughly. There are probably some keywords in the file format that is missing. The pdb specification is [huge](http://www.wwpdb.org/documentation/file-format-content/format33/v3.3.html).

I agree, this class needs an overhaul. Actually I think the dispatch method could be useful here since users could register their own values on par with the default values!...

This works for all H, but for NC/SOC it still requires 4/8 components which is really bad... :(

@sofiasanz @tfrederiksen this may affect your code since I think the API will change a bit. I think this is necessary to utilize all different distributions at an equal footing.

Ideas should probably be extended by scipy stats module. From there - pdf = delta - survival function = theta - entropy, not to be confused with the differential entropy...

@pfebrer comments here about interface would be appropriate. This would be ideal to use in your plotting functionality for extracting bandgap (indirect and direct).

My plan is to add an `occupation` (accepts a distribution, returns array), and `occupation_state` method to the `EigenstateElectron` class which returns a new class with the occupations and eigenvalues attached.

I have implemented the occupations. They are returned, as-is, since I think a class for these values are not that useful... Now we only need to implement the routines which...

Not quite. The eigenstate object may be in 2 different gauges `R` (supercell distances) or `r` (atomic distances). And the phase depends on this convention. It is a bit more...